4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C25H31N3O4 — CID 170120490

IUPAC4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESCC(C)(C)NCc1ccc(COc2cccc3c2CN(C2CCC(O)NC2=O)C3=O)cc1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)26-13-16-7-9-17(10-8-16)15-32-21-6-4-5-18-19(21)14-28(24(18)31)20-11-12-22(29)27-23(20)30/h4-10,20,22,26,29H,11-15H2,1-3H3,(H,27,30)
InChIKeyASKLPFSTOKQVBB-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.71
Rot. Bonds6

About 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170120490) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID170120490
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESCC(C)(C)NCc1ccc(COc2cccc3c2CN(C2CCC(O)NC2=O)C3=O)cc1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)26-13-16-7-9-17(10-8-16)15-32-21-6-4-5-18-19(21)14-28(24(18)31)20-11-12-22(29)27-23(20)30/h4-10,20,22,26,29H,11-15H2,1-3H3,(H,27,30)
InChIKeyASKLPFSTOKQVBB-UHFFFAOYSA-N
XLogP2.71
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid
CID 175025203
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
formic acid;3-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334974
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate
CID 67336647
4-[7-[[4-[(cyclohexylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389185
4-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118367
tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate
CID 67334558
3-[7-[[4-[5-(methylamino)hexyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 144735309
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170120490) is 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one is CC(C)(C)NCc1ccc(COc2cccc3c2CN(C2CCC(O)NC2=O)C3=O)cc1.
What is the InChIKey of 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is ASKLPFSTOKQVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)26-13-16-7-9-17(10-8-16)15-32-21-6-4-5-18-19(21)14-28(24(18)31)20-11-12-22(29)27-23(20)30/h4-10,20,22,26,29H,11-15H2,1-3H3,(H,27,30).
What are the key properties of 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 437.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170120490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).